# generated using pymatgen
data_LiCaFeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22597602
_cell_length_b   5.22597602
_cell_length_c   9.92804800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000027
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaFeF6
_chemical_formula_sum   'Li2 Ca2 Fe2 F12'
_cell_volume   234.81688584
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.33333300  0.66666700  0.75000000  1
  Li  Li1  1  0.66666700  0.33333300  0.25000000  1
  Ca  Ca2  1  0.00000000  0.00000000  0.00000000  1
  Ca  Ca3  1  0.00000000  0.00000000  0.50000000  1
  Fe  Fe4  1  0.66666700  0.33333300  0.75000000  1
  Fe  Fe5  1  0.33333300  0.66666700  0.25000000  1
  F  F6  1  0.98441700  0.34561500  0.86047600  1
  F  F7  1  0.01558300  0.65438500  0.13952400  1
  F  F8  1  0.36119800  0.01558300  0.86047600  1
  F  F9  1  0.36119800  0.34561500  0.63952400  1
  F  F10  1  0.63880200  0.98441700  0.13952400  1
  F  F11  1  0.63880200  0.65438500  0.36047600  1
  F  F12  1  0.65438500  0.63880200  0.86047600  1
  F  F13  1  0.65438500  0.01558300  0.63952400  1
  F  F14  1  0.34561500  0.36119800  0.13952400  1
  F  F15  1  0.34561500  0.98441700  0.36047600  1
  F  F16  1  0.98441700  0.63880200  0.63952400  1
  F  F17  1  0.01558300  0.36119800  0.36047600  1
